[molpro-user] alaska gradient
Liu X
liuxj at iccas.ac.cn
Wed Jan 12 01:19:27 GMT 2005
Dear user
I use contracted basis in optg, so alaska gradients are default.
Unfortunately, from the output we can see that the program use cadpac
gradient instead. Why this happen?
INPUT
-----------------------------------------------
***,test
basis=avtz
geometry=goem
include,varable
int
hf;orbital,2100.2
multi;core,5,2100.2;occ,24;closed,9;wf,39,1,1
optg
root,2;
method,qsd;
-------------------------------------------------
OUTPUT
----------------------------------------------------
STARTING GEOMETRY OPTIMIZATION FOR MULTI
CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05
(ENERGY)
MAX. NUMBER OF STEPS: 50
*** Long output written to logfile /home/liuxj/7/ts.log ***
GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
Please try with segmented basis set
CURRENT STACK: MAIN
GA ERROR termxy
GA ERROR ^@^@^@^@
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